4,5-bis(benzo[a]carbazol-11-yl)benzene-1,2-dicarbonitrile

C40H22N4 — CID 121324505

IUPAC4,5-bis(benzo[a]carbazol-11-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4ccccc4c32)c(-n2c3ccccc3c3ccc4ccccc4c32)cc1C#N
InChIInChI=1S/C40H22N4/c41-23-27-21-37(43-35-15-7-5-13-31(35)33-19-17-25-9-1-3-11-29(25)39(33)43)38(22-28(27)24-42)44-36-16-8-6-14-32(36)34-20-18-26-10-2-4-12-30(26)40(34)44/h1-22H
InChIKeyPSFOVUPNIZVLRZ-UHFFFAOYSA-N
MW558.64 g/mol
LogP9.93
Rot. Bonds2

About 4,5-bis(benzo[a]carbazol-11-yl)benzene-1,2-dicarbonitrile

4,5-bis(benzo[a]carbazol-11-yl)benzene-1,2-dicarbonitrile (PubChem CID 121324505) has the molecular formula C40H22N4 and a molecular weight of 558.64 g/mol. Its IUPAC name is 4,5-bis(benzo[a]carbazol-11-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-bis(benzo[a]carbazol-11-yl)benzene-1,2-dicarbonitrile
PubChem CID121324505
Molecular FormulaC40H22N4
Molecular Weight558.64 g/mol
Exact Mass558.18
IUPAC Name4,5-bis(benzo[a]carbazol-11-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4ccccc4c32)c(-n2c3ccccc3c3ccc4ccccc4c32)cc1C#N
InChIInChI=1S/C40H22N4/c41-23-27-21-37(43-35-15-7-5-13-31(35)33-19-17-25-9-1-3-11-29(25)39(33)43)38(22-28(27)24-42)44-36-16-8-6-14-32(36)34-20-18-26-10-2-4-12-30(26)40(34)44/h1-22H
InChIKeyPSFOVUPNIZVLRZ-UHFFFAOYSA-N
XLogP9.93
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzo[a]carbazol-11-yl-2-carbazol-9-ylbenzonitrile
CID 166027892
2-benzo[a]carbazol-11-ylbenzene-1,4-dicarbonitrile
CID 121329049
2,5-bis(12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile
CID 121328546
2-benzo[a]carbazol-11-ylbenzonitrile;2-benzo[c]carbazol-7-ylbenzonitrile;ethane
CID 145009970
2,5-bis(12-thia-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile
CID 121328964
2,5-bis(benzo[a]carbazol-11-yl)-4,6-di(carbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167257765
5-benzo[a]carbazol-11-yl-2-carbazol-9-yl-3-isocyanobenzonitrile
CID 153462373
14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-10,11-dicarbonitrile
CID 121386164
3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-6-[7-[11-(4-benzo[a]carbazol-11-yl-2,3-dicyanophenyl)benzo[a]carbazol-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-12-yl]benzene-1,2-dicarbonitrile
CID 167175543
2-(3-benzo[a]carbazol-11-ylbenzo[c]carbazol-7-yl)quinoline-4-carbonitrile
CID 121337844
2,3,5,6-tetrakis(benzo[a]carbazol-11-yl)-4-(4-cyanophenyl)benzonitrile
CID 121303127
2,5-bis(24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-9-yl)benzene-1,4-dicarbonitrile
CID 121328528

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(benzo[a]carbazol-11-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-bis(benzo[a]carbazol-11-yl)benzene-1,2-dicarbonitrile (CID 121324505) is 4,5-bis(benzo[a]carbazol-11-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-bis(benzo[a]carbazol-11-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-bis(benzo[a]carbazol-11-yl)benzene-1,2-dicarbonitrile is N#Cc1cc(-n2c3ccccc3c3ccc4ccccc4c32)c(-n2c3ccccc3c3ccc4ccccc4c32)cc1C#N.
What is the InChIKey of 4,5-bis(benzo[a]carbazol-11-yl)benzene-1,2-dicarbonitrile?
The InChIKey is PSFOVUPNIZVLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4/c41-23-27-21-37(43-35-15-7-5-13-31(35)33-19-17-25-9-1-3-11-29(25)39(33)43)38(22-28(27)24-42)44-36-16-8-6-14-32(36)34-20-18-26-10-2-4-12-30(26)40(34)44/h1-22H.
What are the key properties of 4,5-bis(benzo[a]carbazol-11-yl)benzene-1,2-dicarbonitrile?
4,5-bis(benzo[a]carbazol-11-yl)benzene-1,2-dicarbonitrile has a molecular weight of 558.64 g/mol, XLogP of 9.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(benzo[a]carbazol-11-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 121324505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).